(2R)-3-methyl-2-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]butanoic acid

C18H21NO6 — CID 928635

IUPAC(2R)-3-methyl-2-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]butanoic acid
SMILESCc1cc(=O)oc2cc(O[C@@H](C)C(=O)N[C@@H](C(=O)O)C(C)C)ccc12
InChIInChI=1S/C18H21NO6/c1-9(2)16(18(22)23)19-17(21)11(4)24-12-5-6-13-10(3)7-15(20)25-14(13)8-12/h5-9,11,16H,1-4H3,(H,19,21)(H,22,23)/t11-,16+/m0/s1
InChIKeySGONTALMSQZNQG-MEDUHNTESA-N
MW347.37 g/mol
LogP2.09
Rot. Bonds6

About (2R)-3-methyl-2-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]butanoic acid

(2R)-3-methyl-2-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]butanoic acid (PubChem CID 928635) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]butanoic acid
PubChem CID928635
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Name(2R)-3-methyl-2-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]butanoic acid
SMILESCc1cc(=O)oc2cc(O[C@@H](C)C(=O)N[C@@H](C(=O)O)C(C)C)ccc12
InChIInChI=1S/C18H21NO6/c1-9(2)16(18(22)23)19-17(21)11(4)24-12-5-6-13-10(3)7-15(20)25-14(13)8-12/h5-9,11,16H,1-4H3,(H,19,21)(H,22,23)/t11-,16+/m0/s1
InChIKeySGONTALMSQZNQG-MEDUHNTESA-N
XLogP2.09
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]propanoic acid
CID 928071
(2S)-2-[[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]propanoic acid
CID 7299769
(2R)-3-methyl-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]butanoic acid
CID 75490946
2-(4-methyl-2-oxochromen-7-yl)oxypropanoic acid
CID 2787139
2-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]acetic acid
CID 728602
(2S)-N-carbamoyl-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 2108923
(2R)-N-tert-butyl-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 734864
2-(4-methyl-2-oxochromen-7-yl)oxy-N-[1-(2-methylphenyl)ethyl]propanamide
CID 75413910
(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 7967924
N-(2,6-dimethylphenyl)-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 19191724
3-methyl-2-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]pentanoic acid
CID 3691454
(2S)-N-(4-bromophenyl)-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 7916163

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]butanoic acid (CID 928635) is (2R)-3-methyl-2-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]butanoic acid is Cc1cc(=O)oc2cc(O[C@@H](C)C(=O)N[C@@H](C(=O)O)C(C)C)ccc12.
What is the InChIKey of (2R)-3-methyl-2-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]butanoic acid?
The InChIKey is SGONTALMSQZNQG-MEDUHNTESA-N. The full InChI is InChI=1S/C18H21NO6/c1-9(2)16(18(22)23)19-17(21)11(4)24-12-5-6-13-10(3)7-15(20)25-14(13)8-12/h5-9,11,16H,1-4H3,(H,19,21)(H,22,23)/t11-,16+/m0/s1.
What are the key properties of (2R)-3-methyl-2-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]butanoic acid?
(2R)-3-methyl-2-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]butanoic acid has a molecular weight of 347.37 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]butanoic acid is sourced from PubChem (CID 928635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).